1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid

C2H2Cl2F2O4S — CID 162539021

IUPAC1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(Cl)(Cl)C(O)(F)F
InChIInChI=1S/C2H2Cl2F2O4S/c3-1(4,2(5,6)7)11(8,9)10/h7H,(H,8,9,10)
InChIKeyQXHFKDJXEDXSQN-UHFFFAOYSA-N
MW231.00 g/mol
LogP0.59
Rot. Bonds2

About 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid

1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 162539021) has the molecular formula C2H2Cl2F2O4S and a molecular weight of 231.00 g/mol. Its IUPAC name is 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid
PubChem CID162539021
Molecular FormulaC2H2Cl2F2O4S
Molecular Weight231.00 g/mol
Exact Mass229.90
IUPAC Name1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(Cl)(Cl)C(O)(F)F
InChIInChI=1S/C2H2Cl2F2O4S/c3-1(4,2(5,6)7)11(8,9)10/h7H,(H,8,9,10)
InChIKeyQXHFKDJXEDXSQN-UHFFFAOYSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.00
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid (CID 162539021) is 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid is O=S(=O)(O)C(Cl)(Cl)C(O)(F)F.
What is the InChIKey of 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is QXHFKDJXEDXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Cl2F2O4S/c3-1(4,2(5,6)7)11(8,9)10/h7H,(H,8,9,10).
What are the key properties of 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid?
1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 231.00 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 162539021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).